Neutron powder diffraction atomic pair distribution function analysis using the ARCS chopper spectrometer at the Spallation Neutron Source (original) (raw)
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Quantitative structure refinement from the ARCS chopper spectrometer
Journal of Physics: Conference Series, 2010
The new wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source at Oak Ridge National Laboratory has been successfully used in whitebeam mode, with no Fermi chopper, to obtain neutron powder diffraction based atomic pair distribution functions (PDFs). Obtained PDF patterns of Si, Ni, and Al2O3 were refined using the PDFfit method and the results compared to data collected at the NPDF diffractometer at Los Alamos National Laboratory. High quality resulting fits are presented, demonstrating that reliable powder diffraction data can be obtained from ARCS when operated in this configuration.
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The suite of neutron powder diffractometers at Oak Ridge National Laboratory (ORNL) utilizes the distinct characteristics of the Spallation Neutron Source and High Flux Isotope Reactor to enable the measurements of powder samples over an unparalleled regime at a single laboratory. Full refinements over large Q ranges, total scattering methods, fast measurements under changing conditions, and a wide array of sample environments are available. This article provides a brief overview of each powder instrument at ORNL and details the complementarity across the suite. Future directions for the powder suite, including upgrades and new instruments, are also discussed.
Journal of Applied Crystallography, 2018
PDFgetN3, a new software tool for the extraction of pair distribution functions (PDFs) from neutron powder diffraction intensity data, is described. Its use is demonstrated with constant-wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. The quality of the resulting PDFs is assessed by structure refinement and by comparison with established results from synchrotron X-ray scattering.
Journal of Applied Crystallography, 2018
PDFgetN3, a new software tool for the extraction of pair distribution functions (PDFs) from neutron powder diffraction intensity data, is described. Its use is demonstrated with constant-wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. The quality of the resulting PDFs is assessed by structure refinement and by comparison with established results from synchrotron X-ray scattering.
2011
Powgen represents a departure from previous designs for a time-of-flight powder diffractometer at a spallation neutron source and may be considered a third-generation design. The instrument is optimized for both parametric studies of materials under a wide range of conditions (T, P, H, flowing gases, etc) and ab-initio crystal structure determinations of complex solid-state materials with asymmetric unit-cells of the order 1500 ³. The geometric design of the instrument allows for all detected scattered neutrons to be focused onto a single diffraction profile yielding high count rate while preserving good resolution d/d = 0.0015 at a d = 1 .
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This paper introduces a two-dimensional extension of the well established Rietveld refinement method for modeling neutron time-of-flight powder diffraction data. The novel approach takes into account the variation of two parameters, diffraction angle 2θ and wavelength λ, to optimally adapt to the varying resolution function in diffraction experiments. By doing so, the refinement against angular- and wavelength-dispersive data gets rid of common data-reduction steps and also avoids the loss of high-resolution information typically introduced by integration. In a case study using a numerically simulated diffraction pattern of Rh0.81Fe3.19N taking into account the layout of the future POWTEX instrument, the profile function as parameterized in 2θ and λ is extracted. As a proof-of-concept, the resulting instrument parameterization is then utilized to perform a typical refinement of the angular- and wavelength-dispersive diffraction pattern of CuNCN, yielding excellent residuals within f...